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- W2000298710 abstract "The spin and charge densities of a number of substituted benzene heteromolecules are calculated by full configuration interaction. The results are compared with those calculated by Hückel theory and are found to be qualitatively in agreement. The significance of the near degeneracy of the Hückel molecular orbitals is discussed. Two types of substituted benzenes are considered, the electropositive aza substitution and the electronegative methyl substitution. Particular consideration is given to the positive and negative ions." @default.
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- W2000298710 date "1971-09-01" @default.
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- W2000298710 title "Configuration‐Interaction Calculations for Small Pi Systems. IV. Spin and Charge Densities of Various Heteromolecules" @default.
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- W2000298710 doi "https://doi.org/10.1063/1.1676402" @default.
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